methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate

C13H11Cl2NO3 — CID 22221152

IUPACmethyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate
SMILESCOC(=O)CCc1conc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3/c1-18-12(17)5-3-9-7-19-16-13(9)8-2-4-10(14)11(15)6-8/h2,4,6-7H,3,5H2,1H3
InChIKeyKPJPPHFRSOYHPF-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate

methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate (PubChem CID 22221152) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate
PubChem CID22221152
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Namemethyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate
SMILESCOC(=O)CCc1conc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3/c1-18-12(17)5-3-9-7-19-16-13(9)8-2-4-10(14)11(15)6-8/h2,4,6-7H,3,5H2,1H3
InChIKeyKPJPPHFRSOYHPF-UHFFFAOYSA-N
XLogP3.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate (CID 22221152) is methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate is COC(=O)CCc1conc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate?
The InChIKey is KPJPPHFRSOYHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-18-12(17)5-3-9-7-19-16-13(9)8-2-4-10(14)11(15)6-8/h2,4,6-7H,3,5H2,1H3.
What are the key properties of methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate?
methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate has a molecular weight of 300.14 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]propanoate is sourced from PubChem (CID 22221152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).